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First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers
被引:35
作者:
Bafekry, Asadollah
[1
,2
]
Yagmurcukardes, Mehmet
[3
,4
]
Akgenc, Berna
[5
]
Ghergherehchi, Mitra
[6
]
Mortazavi, Bohayra
[7
]
机构:
[1] Shahid Beheshti Univ, Dept Radiat Applicat, Tehran, Iran
[2] Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
[3] NANOlab Ctr Excellence, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
[4] Arzmir Inst Technol, Dept Photon, TR-35430 Arzmir, Turkey
[5] Kirklareli Univ, Dept Phys, TR-39100 Kirklareli, Turkey
[6] Sungkyunkwan Univ, Dept Elect & Comp Engn, Suwon 16419, South Korea
[7] Leibniz Univ Hannover, Chair Computat Sci & Simulat Technol, Inst Photon, Dept Math & Phys, Appelstr 11, D-30167 Hannover, Germany
基金:
新加坡国家研究基金会;
关键词:
HONEYCOMB-LIKE;
GROUP-IV;
SINGLE;
BAND;
TRANSPORT;
BISMUTH;
METAL;
SPIN;
PHOTOCATALYSTS;
HYBRIDIZATION;
D O I:
10.1039/d1cp01183a
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties.
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页码:12471 / 12478
页数:8
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